Density functional: SCAN
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 7.38 | 7.69 | 7.91 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 6.84 | 7.23 | 7.49 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 8.60 | 8.88 | 9.00 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 3.59 | 4.05 | 4.14 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.13 | 4.22 | 4.24 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -3.01 | -2.99 | -3.05 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.10 | -1.10 | -1.12 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.15 | -2.18 | -2.19 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 3.55 | 3.62 | 3.63 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.58 | 3.82 | 4.04 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.25 | 2.51 | 2.72 |
12 | 6e | 6int | -1 | 1 | -6.72 | 1.17 | 1.08 | 1.04 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 4.94 | 5.35 | 5.58 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 7.12 | 7.41 | 7.62 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 7.23 | 7.68 | 7.92 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 10.32 | 10.58 | 10.70 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 6.83 | 7.22 | 7.43 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 25.62 | 25.84 | 25.94 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 4.38 | 4.86 | 5.24 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 9.12 | 9.43 | 9.63 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 9.27 | 9.46 | 9.85 |
MD | 5.70 | 5.94 | 6.08 | |||||||
MAD | 6.29 | 6.53 | 6.69 | |||||||
RMSD | 8.10 | 8.31 | 8.45 |